Metabolite 5-Hydroxyrofecoxib O-glucuronide

Name
5-Hydroxyrofecoxib O-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 506.479
Monoisotopic: 506.088282236
Chemical Formula
C23H22O11S
InChI Key
LHTQNDXIYIUWMV-JSXGDUDQSA-N
InChI
InChI=1S/C23H22O11S/c1-35(30,31)13-9-7-12(8-10-13)15-14(11-5-3-2-4-6-11)21(29)33-22(15)34-23-18(26)16(24)17(25)19(32-23)20(27)28/h2-10,16-19,22-26H,1H3,(H,27,28)/t16-,17-,18+,19-,22?,23?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[3-(4-methanesulfonylphenyl)-5-oxo-4-phenyl-2,5-dihydrofuran-2-yl]oxy}oxane-2-carboxylic acid
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C1=C(C(=O)OC1OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-0009340000-99f5b476c1602bc9d7fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056r-0129430000-20baaf25f59ec07f1895
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03e9-0209100000-390855b1994a212bed23
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-02di-1419710000-d9222dd3bf792089f51d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01qi-0139210000-f9c67a721e58064dd052
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0571-4495500000-ddde3d52708c3dcdfbcf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.95805
predicted
DeepCCS 1.0 (2019)
[M+H]+204.8077
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.41353
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.26 mg/mLALOGPS
logP0.43ALOGPS
logP0.75Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.94Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area176.89 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity117.39 m3·mol-1Chemaxon
Polarizability47.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon